pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate

C29H35N5O4 — CID 156781169

IUPACpyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCN1CCN(c2c(C)cccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C29H35N5O4/c1-22-5-3-7-26(27(22)34-15-13-33(14-16-34)17-18-37-2)28(35)32-25-10-8-23(9-11-25)20-31-29(36)38-21-24-6-4-12-30-19-24/h3-12,19H,13-18,20-21H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyXZKSUYJOLGVZJU-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.84
Rot. Bonds10

About pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781169) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781169
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCN1CCN(c2c(C)cccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C29H35N5O4/c1-22-5-3-7-26(27(22)34-15-13-33(14-16-34)17-18-37-2)28(35)32-25-10-8-23(9-11-25)20-31-29(36)38-21-24-6-4-12-30-19-24/h3-12,19H,13-18,20-21H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyXZKSUYJOLGVZJU-UHFFFAOYSA-N
XLogP3.84
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate (CID 156781169) is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate is COCCN1CCN(c2c(C)cccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is XZKSUYJOLGVZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-22-5-3-7-26(27(22)34-15-13-33(14-16-34)17-18-37-2)28(35)32-25-10-8-23(9-11-25)20-31-29(36)38-21-24-6-4-12-30-19-24/h3-12,19H,13-18,20-21H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 517.63 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbenzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).